4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide

C18H27ClN4O2 — CID 118775045

IUPAC4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)NCCN2CCCCCC2)cc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-2-20-17(24)15-8-7-14(13-16(15)19)22-18(25)21-9-12-23-10-5-3-4-6-11-23/h7-8,13H,2-6,9-12H2,1H3,(H,20,24)(H2,21,22,25)
InChIKeyKNKPALOSODTKEN-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.09
Rot. Bonds6

About 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide

4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide (PubChem CID 118775045) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
PubChem CID118775045
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)NCCN2CCCCCC2)cc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-2-20-17(24)15-8-7-14(13-16(15)19)22-18(25)21-9-12-23-10-5-3-4-6-11-23/h7-8,13H,2-6,9-12H2,1H3,(H,20,24)(H2,21,22,25)
InChIKeyKNKPALOSODTKEN-UHFFFAOYSA-N
XLogP3.09
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,2-trimethyl-4-(2-piperidin-1-ylethylcarbamoylamino)benzamide
CID 71874325
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(4-butan-2-ylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6469065
(3S)-1-[3-[(4-carbamoyl-3-chlorophenyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 97445320
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
N-[3-chloro-4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 131951604
1-(4-amino-3-methoxyphenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 89176278

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide?
The IUPAC name of 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide (CID 118775045) is 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide is CCNC(=O)c1ccc(NC(=O)NCCN2CCCCCC2)cc1Cl.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide?
The InChIKey is KNKPALOSODTKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-2-20-17(24)15-8-7-14(13-16(15)19)22-18(25)21-9-12-23-10-5-3-4-6-11-23/h7-8,13H,2-6,9-12H2,1H3,(H,20,24)(H2,21,22,25).
What are the key properties of 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide?
4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide has a molecular weight of 366.89 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide is sourced from PubChem (CID 118775045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).